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	hartrees
Energy at 0K	-52.697573
Energy at 298.15K	-52.706392
Nuclear repulsion energy	129.474764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3055	11.43
2	A	3048	2955	70.21
3	A	3037	2944	16.91
4	A	3029	2936	59.58
5	A	1711	1659	146.52
6	A	1535	1488	1.41
7	A	1512	1466	0.22
8	A	1489	1443	11.63
9	A	1420	1376	29.24
10	A	1375	1333	12.34
11	A	1337	1296	18.05
12	A	1233	1195	113.25
13	A	1075	1042	0.98
14	A	999	969	100.17
15	A	968	938	0.11
16	A	937	908	30.97
17	A	895	867	22.03
18	A	745	722	5.49
19	A	647	627	2.26
20	A	343	332	5.84
21	A	3099	3004	65.39
22	A	3096	3001	15.88
23	A	3059	2965	13.06
24	A	1485	1440	9.29
25	A	1241	1203	0.10
26	A	1211	1174	1.61
27	A	1118	1084	0.01
28	A	1059	1027	1.55
29	A	822	797	0.40
30	A	582	564	4.56
31	A	233	226	10.69
32	A	135	131	1.07
33	A	60	59	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.370	2.145	0.000
C2	0.507	-1.528	0.000
C3	-1.035	-1.278	0.000
N4	-1.183	0.197	0.000
O5	1.076	-0.182	0.000
C6	0.000	0.685	0.000
H7	0.870	-2.049	0.894
H8	0.870	-2.049	-0.894
H9	-1.528	-1.701	0.885
H10	-1.528	-1.701	-0.885
H11	0.974	2.381	0.885
H12	0.974	2.381	-0.885
H13	-0.539	2.750	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6749	3.6998	2.4911	2.4318	1.5059	4.3169	4.3169	4.3787	4.3787	1.0970	1.0970	1.0920
C2	3.6749		1.5626	2.4149	1.4607	2.2700	1.0962	1.0962	2.2265	2.2265	4.0350	4.0350	4.4039
C3	3.6998	1.5626		1.4823	2.3787	2.2191	2.2410	2.2410	1.0980	1.0980	4.2672	4.2672	4.0586
N4	2.4911	2.4149	1.4823		2.2909	1.2798	3.1713	3.1713	2.1222	2.1222	3.1947	3.1947	2.6333
O5	2.4318	1.4607	2.3787	2.2909		1.3821	2.0799	2.0799	3.1420	3.1420	2.7141	2.7141	3.3478
C6	1.5059	2.2700	2.2191	1.2798	1.3821		3.0049	3.0049	2.9682	2.9682	2.1468	2.1468	2.1344
H7	4.3169	1.0962	2.2410	3.1713	2.0799	3.0049		1.7870	2.4232	3.0060	4.4317	4.7752	5.0809
H8	4.3169	1.0962	2.2410	3.1713	2.0799	3.0049	1.7870		3.0060	2.4232	4.7752	4.4317	5.0809
H9	4.3787	2.2265	1.0980	2.1222	3.1420	2.9682	2.4232	3.0060		1.7708	4.7877	5.1045	4.6446
H10	4.3787	2.2265	1.0980	2.1222	3.1420	2.9682	3.0060	2.4232	1.7708		5.1045	4.7877	4.6446
H11	1.0970	4.0350	4.2672	3.1947	2.7141	2.1468	4.4317	4.7752	4.7877	5.1045		1.7698	1.7906
H12	1.0970	4.0350	4.2672	3.1947	2.7141	2.1468	4.7752	4.4317	5.1045	4.7877	1.7698		1.7906
H13	1.0920	4.4039	4.0586	2.6333	3.3478	2.1344	5.0809	5.0809	4.6446	4.6446	1.7906	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.635	C1	C6	O5	114.642
C2	C3	N4	104.923	C2	C3	H9	112.439
C2	C3	H10	112.439	C2	O5	C6	105.941
C3	C2	O5	103.726	C3	C2	H7	113.729
C3	C2	H8	113.729	C3	N4	C6	106.688
N4	C3	H9	109.770	N4	C3	H10	109.770
N4	C6	O5	118.723	O5	C2	H7	108.020
O5	C2	H8	108.020	C6	C1	H11	110.143
C6	C1	H12	110.143	C6	C1	H13	109.458
H7	C2	H8	109.197	H9	C3	H10	107.482
H11	C1	H12	107.534	H11	C1	H13	109.770
H12	C1	H13	109.770

All results from a given calculation for C₄H₇NO (Oxazole, 4,5-dihydro-2-methyl-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.633
2	C	-0.144
3	C	-0.315
4	N	-0.029
5	O	-0.239
6	C	0.128
7	H	0.165
8	H	0.165
9	H	0.169
10	H	0.169
11	H	0.184
12	H	0.184
13	H	0.197

	x	y	z	Total
	0.887	-0.998	0.000	1.336
CHELPG
AIM
ESP

	x	y	z
x	8.137	0.749	0.000
y	0.749	9.715	0.000
z	0.000	0.000	6.259

<r²>	124.697
(<r²>)^1/2	11.167

All results from a given calculation for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₄H₇NO (Oxazole, 4,5-dihydro-2-methyl-)